Table 4. Total binding free energy (kcal mol⁻¹) and its components in the 3PG:PGAM1 complex for the wild type and Y26-phospho systems.

System	ΔEele	ΔEvdw	ΔGGB	ΔGSASA	ΔGMM/BGSAa	−TΔS	ΔGbindb
wt	−129.63±36.76	−9.70±3.68	164.97±33.56	−3.26±0.17	22.39±6.44	16.60±5.00	38.99±8.15
Y26	−136.26±94.44	−7.88±3.24	161.95.46±40.20	−2.59±0.46	15.23±11.20	16.89±5.83	32.12±12.63

^a ΔG_MM/PBSA = ΔE_ele + ΔE_vdw + ΔG_GB + ΔG_SASA.

^b ΔG_TOT = ΔG_MM/GBSA − TΔS.